ABINIT Discussion Forums

Hello, Is it possible to get an xyz file with output file because I need to know which atom corresponds to which coordinates. Moreover, v_sim program identify easily xyz file but not with output files. My problem is that I want to substitute an atom with another but I want to verify it is to correct...

Hello everybody, I would like to ask it is correct to work with rprim instead of spgroup knowing that I have already done a relaxation using spgroup 176 in the irreductible cell (with only 7 atoms not 42 atoms). The problem I feel that abinit lost the correct group space by reading xred and as you w...

Hi again,
Please can you explain me in which cases energy convergence can not begin when we use opt=1.
I tried to use it in the tutorial 1 with H2 and it does not work.

Hi everybod,
please try to help me. When I do relaxation,it is perfect.But just when I put opt=1 it gives me e total=0.000000
So, do you think it is related to the pseudopotential I used or something else.????

Thank you

Hi abiniters, why when i use opt 1 ionmov 2 the etot gives 0.00000. I give part of my input # Definition of the unit cell: hexagonal acell 9.430723 9.430723 6.917214 angstrom angdeg 90.0 90.0 120.0 ntypat 4 znucl 20 15 8 9 # Ca P O F natom 42 typat 6*1 4*1 6*2 8*3 8*3 8*3 2*4 xred 0.333333333333 0.6...

hi,
I want to substitute one Ca by one La then 2 Ca by two La ..( I have 10 Ca in the system).
I use
acell 9.430723 9.430723 6.917214 angstrom

My system contain 42 atoms and among the 10 Calcium there are 6 that are octahedral and 4 tetrahedral.

Hi abiniters, I would like to substitute one oxygene atom among 2 types of oxygene by another atom (one in octahedral site and the other one in tetragonal site) in a cell contaning 10 oxygenes and other atomes. So, how can I define the symmetry in this case? Then, do you think it is ok if i make onl...

Dear abiniters, Please ,how can I identify in output file that in xred thefirst or second line corresponds to atoms A or B or C, because I need to usethes coordinats in a new input file. Moreover, if I want the irreductible coordiates,what should I do(I have 7 atoes which are replicates in the cell ...

I am blocked in my calculation and I did not found anybody to help me to resolve my problem. Please guide me even with flashpoint ...

Excuse me!! But I think you have not understand me another time. I have read the 4 lessons more than 5 times carefully. And I know exactely how it is important a convergence study by increasing ecut. And i know the relation between hartree and eV. This is the chemistry and not abinit . I chose 54 eV...

please help me!!!!

Hello friends, I liked to use 44 atoms as you said in natom but abinit stop with error related to inability to find 2 extra atom by symmetry. In addition, I do not know the types of the extra atomes. So, I put 42. Next, I emplyed the irreductible set of atoms =7 from cif file and I specified typat 1...

Hi again, Sorry for disturbing you again. I send you in this link the experimental parameters as shown by Diamond program. It mentions some atoms of the system: m I understand for example that it show the position of 2 positions of calcium the 10 calcium of the cell and it conclude the other positio...

Hello everybody, I think you did not understand me. I am obliged to use the experimental coordinates because I have not another ones. And the abinit accepts only the "perfect" positions to fit space group symmetries. So, have anyone some ideas how to correct the atoms positions to be accep...

Thank you very much Jonathan.

I corrected my input according to your advice. Only I want to know how can I enhance my xred cordinate because I have already taken hose values from experimental data (CIF file XDR)

Zied

log file is here:
http://textuploader.com/?p=6&id=BhlFo

hello, I used the following parameters: brvltt -1 spgroup 176 rprim 9.43072300 0.00000000 0.00000000 -4.71536150 8.16724569 0.00000000 0.00000000 0.00000000 6.91721400 angstrom so, the program stops after some seconde and i have in output "chkorthsy: ERROR - The symmetry operation number 2 does...

Thank you very much mr david. I have already corrected this error and 3 more. But I am blocked by another message: symatm.F90:212:ERROR Largest error (above) is so large (0.01) that either input atomic coordinates (xred) are wrong or space group symmetry data is wrong. Action : correct your input fi...

Hello friends,
I try to optimize the cell of fluorapatite. But I am not able to detect the errors in my configuration. So would you help me. I put the input and the log.
thanks